Crystallography Open Database

Information card for entry 7051687

Preview

Coordinates	7051687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 O2
Calculated formula	C9 H16 O2
Title of publication	Crystallisation of C2-symmetric endo,endo-bicyclo[3.3.1]nonane-2-6-diols: supramolecular synthons and concomitant degrees of enantiomer separation
Authors of publication	Nguyen, Vi T.; Chan, Isa Y. H.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	8
Pages of publication	1736
a	9.891 ± 0.001 Å
b	9.891 ± 0.001 Å
c	17.167 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1679.5 ± 0.5 Å³
Cell temperature	294 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.41
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180070 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/16.	7051687.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051687.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051687.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051687.cif